- Scientist
- Salman Ali Khan,Komal Zia,Sajda Ashraf,Reaz Uddin &Zaheer Ul-Haq
- Protein
- chymotrypsin like protease
- Ligand
- Remdesivir, Saquinavir and Darunavir and two natural compounds ( flavone and coumarine derivatives)
- Simulation Duration
- 100ns
- InChIKey
- RWWYLEGWBNMMLJ-YSOARWBDSA-N
- SMILES
- CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1[C@H]([C@H]([C@](O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4
- Molecular Formula
- C27H35N6O8P
- Protein Details
- 3CLpro is also called the main protease (Mpro) and plays a major role in the viral replication. PLpro and 3CLpro cleaves the PP chain into 16 NSPs and out of the 16 NSPs generated, 11 NSPs are generated by the 3CLpro, making this protease one of the major targets for developing anti-SARS-CoV drugs
- Ligand Details
- Remdesivir is a nucleotide prodrug of an adenosine analog. It binds to the viral RNA-dependent RNA polymerase and inhibits viral replication , Saquinavir is an HIV-1 protease inhibitor used in combination with ritonavir and other antiretrovirals for the treatment of human immunodeficiency virus-1
